REMARK Name = BDB007378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.777 -0.639 0.657 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.262 -1.377 1.526 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.627 -0.800 1.026 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.704 -1.768 0.577 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.810 -1.651 1.422 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.948 -2.415 1.275 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.963 -3.329 0.222 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.868 -3.455 -0.649 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.353 -4.317 -0.022 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.579 -0.675 2.376 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.217 -0.403 3.109 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.725 -2.667 -0.477 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.324 -0.105 2.227 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.865 0.793 2.916 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.249 0.211 -0.084 0.00 0.00 +0.075 C ATOM 16 N LIG 1 0.124 0.643 0.248 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 0.065 1.240 1.086 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.163 -2.893 1.614 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.812 -3.540 2.682 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.480 -2.796 3.580 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -0.790 -4.928 2.819 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.613 -5.695 4.121 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -0.105 -5.705 1.889 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.556 -5.085 0.829 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.528 -3.692 0.691 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 27 ATOM 26 O LIG 1 2.612 -1.154 2.175 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 2.102 -0.363 1.391 0.00 0.00 +0.231 C ATOM 28 N LIG 1 2.687 0.829 1.014 0.00 0.00 -0.311 N ATOM 29 H LIG 1 2.198 1.344 0.286 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 4.000 1.250 1.475 0.00 0.00 +0.073 C ATOM 31 C LIG 1 5.115 0.548 0.687 0.00 0.00 +0.025 C ATOM 32 C LIG 1 5.218 1.054 -0.750 0.00 0.00 +0.033 C ATOM 33 C LIG 1 5.380 2.571 -0.798 0.00 0.00 +0.115 C ATOM 34 C LIG 1 4.261 3.284 -0.041 0.00 0.00 +0.033 C ATOM 35 C LIG 1 4.137 2.776 1.395 0.00 0.00 +0.025 C BRANCH 33 36 ATOM 36 O LIG 1 5.394 3.009 -2.152 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 4.530 2.802 -2.547 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 28 30 ENDBRANCH 1 27 BRANCH 15 38 ATOM 38 C LIG 1 -2.202 1.403 -0.284 0.00 0.00 +0.023 C BRANCH 38 39 ATOM 39 C LIG 1 -1.816 2.315 -1.456 0.00 0.00 -0.009 C ATOM 40 C LIG 1 -1.853 1.636 -2.825 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.027 2.774 -3.831 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -2.467 3.997 -3.028 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -2.798 3.472 -1.638 0.00 0.00 +0.003 C ENDBRANCH 38 39 ENDBRANCH 15 38 TORSDOF 6